Alessio Macorano

2 Questions 4 Answers 0 Followers

Questions related from Alessio Macorano

Optimization and Freq calculation with xtb software ?

I performed the opt + freq in xtb using the following keyword: ''--ohess --alpb water" the optimization ran fine with NO message like this one:...

23 March 2025 5,362 1 View

Any suggestion on how to calculate Polar surface area PSA from .chk or .fchk from QM calculation?

Hi all, I'm looking for a method to calculate PSA from .fchk of QM calculation software like Gaussian 16, I already know the method based on very popular paper by Peter Ertl, but I have multiple...

22 December 2023 697 0 View